11353297
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255
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2
3.732
2.732
4.732
13.2375
10.2295
6.3301
10.6603
8.9282
7.1962
10.7648
11.7429
12.2429
11.5738
10.0216
9.7942
9.7942
8.9282
5.4641
8.0622
8.0622
6.3301
8.9282
4.5981
4.9641
5.9641
7.1962
9.7942
4.5981
3.732
8.0622
3.732
9.7942
2.866
10.6603
8.0622
2.866
8.9282
3.732
10.186
11.5513
12.3093
12.4651
12.0754
11.2638
9.6931
9.4468
13.6019
10.3312
9.7688
7.5252
4.4272
4.6541
5.501
6.501
6.2741
5.4272
7.8162
7.1962
6.5762
5.135
3.732
7.5252
10.3312
10.3503
11.1972
10.9703
2.3291
7.5252
8.9282
0.5283
4.5283
3.5283
3.5283
-1.7036
-4.1135
-0.9717
-1.4717
-1.4717
0.5283
-2.4662
-2.6741
-1.8081
-1.0649
-3.1353
-0.9717
0.0283
0.5283
0.5283
0.0283
-0.9717
0.0283
1.5283
1.0283
-0.3377
1.3944
1.5283
2.0283
2.0283
0.5283
2.0283
2.5283
3.0283
1.0283
1.5283
3.0283
2.0283
3.5283
3.5283
-2.244
-3.2638
-2.9263
-1.2293
-0.7005
-0.528
-2.6095
-3.3676
-2.2051
0.3383
-4.5283
-1.2817
-0.0277
-0.8746
-0.6477
1.0844
1.9313
1.7044
1.5283
2.1483
1.5283
2.3383
-0.0917
1.7183
3.3383
0.9914
1.2183
2.0653
2.3383
3.3383
4.1483
8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
843
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B31C00000000000000000000000000001600000003C608000000000000001D000001F00000800000E3CE19A1E3FF093081200A8023777740082802931122009D8213874988A7072C09D919460086E8602D8C827D898C28F80000200001000000000040000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[6-[4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinyl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3-fluoranyl-5-(trifluoromethyl)phenyl]-N-[6-[2-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethyl-propanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-2-methylol-pyrrolidino)-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C29H31F4N3O3/c1-17-7-5-6-8-23(17)24-13-26(36-15-22(38)12-21(36)16-37)34-14-25(24)35(4)27(39)28(2,3)18-9-19(29(31,32)33)11-20(30)10-18/h5-11,13-14,21-22,37-38H,12,15-16H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QHFOTSKFNPHKBY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
545.230155
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C29H31F4N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
545.568353
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)F)C(F)(F)F)N4CC(CC4CO)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)F)C(F)(F)F)N4CC(CC4CO)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
76.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
545.230155
39
2
0
2
0
0
0
0
1
1